Materials Data on Fe6Sn2(CO)23 by Materials Project

doi:10.17188/1281213

Title: Materials Data on Fe6Sn2(CO)23 by Materials Project

Dataset
Other Related Research

Abstract

(Fe(CO)4)4(Fe(CO)3)2(Sn)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, two formaldehyde molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-653267

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Fe6Sn2(CO)23; C-Fe-O-Sn

OSTI Identifier:: 1281213

DOI:: https://doi.org/10.17188/1281213

Citation Formats


                    The Materials Project. Materials Data on Fe6Sn2(CO)23 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281213.

Copy to clipboard


                    The Materials Project. Materials Data on Fe6Sn2(CO)23 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281213

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Fe6Sn2(CO)23 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281213.  https://www.osti.gov/servlets/purl/1281213. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1281213,

  title        = {Materials Data on Fe6Sn2(CO)23 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Fe(CO)4)4(Fe(CO)3)2(Sn)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, two formaldehyde molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom.},

  doi          = {10.17188/1281213},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1281213

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Fe6Ge2(CO)23 by Materials Project

Dataset The Materials Project

(Fe(CO)4)4(Fe(CO)3)2(Ge)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, four germanium molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bondedmore »« less
Materials Data on Co(CO)4 (SG:215) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Co(CO)4 (SG:11) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Co(CO)4 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Co(CO)4 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records